CID 135434696

5,6-dihydroxy-2-[4-[(5-methylthiophene-2-carbonyl)amino]-3-thienyl]pyrimidine-4-carboxylic acid

Structural Information

Molecular Formula
C15H11N3O5S2
SMILES
CC1=CC=C(S1)C(=O)NC2=CSC=C2C3=NC(=C(C(=O)N3)O)C(=O)O
InChI
InChI=1S/C15H11N3O5S2/c1-6-2-3-9(25-6)13(20)16-8-5-24-4-7(8)12-17-10(15(22)23)11(19)14(21)18-12/h2-5,19H,1H3,(H,16,20)(H,22,23)(H,17,18,21)
InChIKey
VEVBRHFGXUXJTK-UHFFFAOYSA-N
Compound name
5-hydroxy-2-[4-[(5-methylthiophene-2-carbonyl)amino]thiophen-3-yl]-6-oxo-1H-pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

377.014 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.02128 182.1
[M+Na]+ 400.00322 192.1
[M-H]- 376.00672 187.8
[M+NH4]+ 395.04782 193.7
[M+K]+ 415.97716 185.6
[M+H-H2O]+ 360.01126 176.4
[M+HCOO]- 422.01220 193.6
[M+CH3COO]- 436.02785 207.8
[M+Na-2H]- 397.98867 178.7
[M]+ 377.01345 186.3
[M]- 377.01455 186.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.